(1R,2S,5S,13R,14S,19S)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicos-9-ene

• ChemBase ID: 156893
• Molecular Formular: C27H44
• Molecular Mass: 368.63826
• Monoisotopic Mass: 368.34430141
• SMILES: C[C@@]12CCCC1=C1CC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)C
• Canonical SMILES: C[C@]12CCCC2=C2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCCC3(C)C
• InChI: InChI=1S/C27H44/c1-23(2)13-8-15-25(4)21(23)12-16-27(6)22(25)11-10-20-19-9-7-14-24(19,3)17-18-26(20,27)5/h21-22H,7-18H2,1-6H3/t21-,22+,24-,25-,26+,27+/m0/s1
• InChIKey: DQYRCOLJIFTLJT-DGMHDFATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5S,13R,14S,19S)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-9-ene
• IUPAC Traditional name: (1R,2S,5S,13R,14S,19S)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-9-ene
• Synonyms: 17α-20,29,30-Trinorlup-13(18)-ene; 22,29,30-Trisnorneohop-13(18)-ene solution; 22,29,30-三去甲新何帕-13(18)-烯 溶液

Database IDs

• CAS Number: 63543-60-2
• EC Number: 208-759-1
• MDL Number: MFCD02683736
• PubChem SID: 162251030; 24850050
• PubChem CID: 16211351

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.558659
• LogD (pH = 7.4): 7.558659
• Log P: 7.558659
• Molar Refractivity: 116.5005 cm^3
• Polarizability: 46.66323 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 10.4 °F; -12 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC/MS)
• Concentration: 0.05 mg/mL in isooctane
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C27H44